simeconazole_CONF25_gas

Title:	simeconazole_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434211
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF25_gas
Si	-2.469477	0.342350	-0.152323
F	0.693058	-5.245730	-0.203721
O	0.295081	0.667500	1.668312
N	1.909234	2.312124	-0.207755
N	1.642199	3.030990	0.887313
N	2.106553	4.386979	-0.828527
C	-0.695476	0.970795	-0.509707
C	0.449188	0.358819	0.309145
C	1.825798	0.870193	-0.185009
C	-3.580865	1.866867	-0.217381
C	-2.683248	-0.507898	1.510778
C	-3.000755	-0.847049	-1.518661
C	0.497547	-1.155229	0.180280
C	0.406347	-1.763685	-1.068831
C	0.672157	-1.967443	1.296380
C	0.472415	-3.140403	-1.210901
C	0.737143	-3.347489	1.173792
C	2.178287	3.139285	-1.223027
C	0.635014	-3.915471	-0.079639
C	1.771406	4.269017	0.468063
H	-0.700181	2.053440	-0.344096
H	-0.512824	0.851385	-1.583531
H	2.022489	0.520520	-1.198208
H	2.611075	0.474139	0.462622
H	-3.493245	2.392224	-1.170224
H	-3.326016	2.578201	0.570340
H	-4.631947	1.603334	-0.089061
H	-3.737638	-0.746045	1.666277
H	-2.354102	0.116549	2.339644
H	-2.125254	-1.442445	1.562968
H	-2.425452	-1.773478	-1.497566
H	-2.884572	-0.406759	-2.510927
H	-4.052687	-1.117170	-1.408554
H	0.543789	1.594787	1.799135
H	0.269520	-1.163972	-1.960248
H	0.744806	-1.522253	2.277614
H	0.393940	-3.604851	-2.184552
H	0.863321	-3.975279	2.045692
H	2.423747	2.793768	-2.215533
H	1.619841	5.111701	1.123921

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C10	1.887741
Si1	C7	1.915658
Si1	C11	1.880033
Si1	C12	1.887804
F2	C19	1.337294
O3	C8	1.402272
O3	H34	0.968933
N4	C9	1.444522
N4	C18	1.336923
N4	N5	1.336881
N5	C20	1.313460
N6	C18	1.310540
N6	C20	1.344390
C7	C8	1.534695
C7	H22	1.095773
C7	H21	1.095249
C8	C13	1.520291
C8	C9	1.549434
C9	H23	1.089739
C9	H24	1.092220
C10	H26	1.091535
C10	H27	1.091187
C10	H25	1.091598
C11	H29	1.088710
C11	H30	1.089706
C11	H28	1.092077
C12	H33	1.091627
C12	H31	1.090729
C12	H32	1.091763
C13	C15	1.391352
C13	C14	1.392413
C14	H35	1.083052
C14	C16	1.385605
C15	H36	1.079950
C15	C17	1.387003
C16	C19	1.380914
C16	H37	1.081604
C17	H38	1.081781
C17	C19	1.379900
C18	H39	1.079213
C20	H40	1.078535

Total SCF energy

	Value	Units
Total Energy	-1174.47530227	Eh
Nuclear Repulsion	1753.80302176	Eh
Electronic Energy	-2928.27832403	Eh
One Electron Energy	-5091.97672155	Eh
Two Electron Energy	2163.69839752	Eh
Potential Energy	-2344.51156282	Eh
Kinetic Energy	1170.03626055	Eh
Virial Ratio	2.00379394
Dispersion correction	-0.021564893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.36743	18.54234	0.17491
y	9.02218	-9.11065	-0.08847
z	-2.02368	1.49474	-0.52894
μ [Debye]			1.43382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47530227	Eh
Final Single Point Energy	-1174.49686716
Nuclear Repulsion	1753.80302176	Eh
Dispersion correction	-0.021564893	Eh

Report data

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